14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal

C42H62O5 — CID 162350506

IUPAC14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal
SMILESO=CCCCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCCC=O)OCc1ccccc1
InChIInChI=1S/C42H62O5/c43-35-27-17-13-9-5-1-3-7-11-15-25-33-41(45-37-39-29-21-19-22-30-39)47-42(46-38-40-31-23-20-24-32-40)34-26-16-12-8-4-2-6-10-14-18-28-36-44/h19-26,29-36,41-42H,1-18,27-28,37-38H2
InChIKeyXHSXPFHXVXWUGK-UHFFFAOYSA-N
MW646.95 g/mol
LogP11.40
Rot. Bonds32

About 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal

14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal (PubChem CID 162350506) has the molecular formula C42H62O5 and a molecular weight of 646.95 g/mol. Its IUPAC name is 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal.

Molecular Properties

Compound Name14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal
PubChem CID162350506
Molecular FormulaC42H62O5
Molecular Weight646.95 g/mol
Exact Mass646.46
IUPAC Name14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal
SMILESO=CCCCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCCC=O)OCc1ccccc1
InChIInChI=1S/C42H62O5/c43-35-27-17-13-9-5-1-3-7-11-15-25-33-41(45-37-39-29-21-19-22-30-39)47-42(46-38-40-31-23-20-24-32-40)34-26-16-12-8-4-2-6-10-14-18-28-36-44/h19-26,29-36,41-42H,1-18,27-28,37-38H2
InChIKeyXHSXPFHXVXWUGK-UHFFFAOYSA-N
XLogP11.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.95
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-(7-oxo-1-phenylmethoxyhept-2-enoxy)-7-phenylmethoxyhept-5-enal
CID 162350449
[1-(13,13-dimethoxy-1-phenylmethoxytridec-2-enoxy)-13,13-dimethoxytridec-2-enoxy]methylbenzene
CID 163287823
[1-(1-phenylmethoxy-8,8-dipropoxyoct-2-enoxy)-8,8-dipropoxyoct-2-enoxy]methylbenzene
CID 162350648
[1-[15,15-di(nonoxy)-1-phenylmethoxypentadec-2-enoxy]-15,15-di(nonoxy)pentadec-2-enoxy]methylbenzene
CID 163287709
(7S)-7,10-bis(phenylmethoxy)decanal
CID 25269716
15-nonoxy-15-(1-nonoxy-15-oxopentadec-2-enoxy)pentadec-13-enal
CID 162350267
14-nonoxy-14-(1-nonoxy-14-oxotetradec-2-enoxy)tetradec-12-enal
CID 162350460
(6E)-6-phenylmethoxyiminohexanal
CID 14120171
(Z,5R,9S)-10-methyl-5,9-bis(phenylmethoxy)undec-6-enal
CID 102264059
2-methoxy-2-phenylmethoxyacetaldehyde
CID 87601586
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
CID 10413843
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597

Frequently Asked Questions

What is the IUPAC name of 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal?
The IUPAC name of 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal (CID 162350506) is 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal.
What is the SMILES notation for 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal?
The canonical SMILES for 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal is O=CCCCCCCCCCCC=CC(OCc1ccccc1)OC(C=CCCCCCCCCCCC=O)OCc1ccccc1.
What is the InChIKey of 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal?
The InChIKey is XHSXPFHXVXWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62O5/c43-35-27-17-13-9-5-1-3-7-11-15-25-33-41(45-37-39-29-21-19-22-30-39)47-42(46-38-40-31-23-20-24-32-40)34-26-16-12-8-4-2-6-10-14-18-28-36-44/h19-26,29-36,41-42H,1-18,27-28,37-38H2.
What are the key properties of 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal?
14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal has a molecular weight of 646.95 g/mol, XLogP of 11.40, 32 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(14-oxo-1-phenylmethoxytetradec-2-enoxy)-14-phenylmethoxytetradec-12-enal is sourced from PubChem (CID 162350506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).